Geometry & MOs

Info

ID:	86037
PubChem CID:	49881198
Reduced:	SN4O6H20C25 (1)
Stoich.:	AB4C6D20E25 (1)
Weight, g/mol:	476.13184
ΔH_f, kcal/mol:	-26.47
Dipole, Da:	5.44
IP(EA), eV:	-9.04(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC5=CC(=CC6=C5OCOC6)[N+](=O)[O-]

DOS

IR

Vibrations